activity
20062012
most citedAssessment of density functional theory for iron(II) molecules across the spin-crossover transition

125 citations · 218 across the 4 of their papers we have counts for

collaborators
Showing 2006 · cond-mat.mtrl-sciShow all

1 paper · 2 filters

cond-mat.mtrl-sci2006

The energetics of water on oxide surfaces by quantum Monte Carlo

D. Alfe`, M. J. Gillan

Density functional theory (DFT) is widely used in surface science, but gives poor accuracy for oxide surface processes, while high-level quantum chemistry methods are hard to apply…